(E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one

C18H10ClF2NO — CID 10687822

IUPAC(E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C18H10ClF2NO/c19-18-12(9-11-3-1-2-4-16(11)22-18)5-8-17(23)14-7-6-13(20)10-15(14)21/h1-10H/b8-5+
InChIKeyMDSKZTVHYFBPHM-VMPITWQZSA-N
MW329.73 g/mol
LogP5.06
Rot. Bonds3

About (E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one

(E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one (PubChem CID 10687822) has the molecular formula C18H10ClF2NO and a molecular weight of 329.73 g/mol. Its IUPAC name is (E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one
PubChem CID10687822
Molecular FormulaC18H10ClF2NO
Molecular Weight329.73 g/mol
Exact Mass329.04
IUPAC Name(E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C18H10ClF2NO/c19-18-12(9-11-3-1-2-4-16(11)22-18)5-8-17(23)14-7-6-13(20)10-15(14)21/h1-10H/b8-5+
InChIKeyMDSKZTVHYFBPHM-VMPITWQZSA-N
XLogP5.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.73
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one (CID 10687822) is (E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(F)cc1F.
What is the InChIKey of (E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
The InChIKey is MDSKZTVHYFBPHM-VMPITWQZSA-N. The full InChI is InChI=1S/C18H10ClF2NO/c19-18-12(9-11-3-1-2-4-16(11)22-18)5-8-17(23)14-7-6-13(20)10-15(14)21/h1-10H/b8-5+.
What are the key properties of (E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one?
(E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one has a molecular weight of 329.73 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 10687822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).